Crystallography Open Database

Information card for entry 4516668

Preview

Coordinates	4516668.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H49 Cl4 N5 P2 Ru
Calculated formula	C57 H49 Cl4 N5 P2 Ru
SMILES	[Ru]1(Cl)(Cl)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]3c([N]1=C1NC(=Nc2nc(ccc2)C)c2c1cccc2)cccc3C.ClCCl
Title of publication	Mechanism of N,N,N-Amide Ruthenium(II) Hydride Mediated Acceptorless Alcohol Dehydrogenation: Inner-Sphere β-H Elimination versus Outer-Sphere Bifunctional Metal‒Ligand Cooperativity
Authors of publication	Tseng, Kuei-Nin T.; Kampf, Jeff W.; Szymczak, Nathaniel K.
Journal of publication	ACS Catalysis
Year of publication	2015
Journal volume	5
Journal issue	9
Pages of publication	5468
a	21.7779 ± 0.0004 Å
b	23.4319 ± 0.0016 Å
c	9.6235 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	4910.8 ± 0.4 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0855
Residual factor for significantly intense reflections	0.0793
Weighted residual factors for significantly intense reflections	0.2204
Weighted residual factors for all reflections included in the refinement	0.2324
Goodness-of-fit parameter for all reflections included in the refinement	1.129
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
239439 (current)	2019-11-24	cif/ Adding structures of 4516662, 4516663, 4516664, 4516665, 4516666, 4516667, 4516668, 4516669, 4516670 via cif-deposit CGI script.	4516668.cif